Materials Data on DyFeNi4 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1738658· OSTI ID:1738658

DyFeNi4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Dy–Fe bond lengths are 2.85 Å. There are three shorter (2.85 Å) and twelve longer (3.15 Å) Dy–Ni bond lengths. Fe is bonded to three equivalent Dy and nine Ni atoms to form distorted FeDy3Ni9 cuboctahedra that share corners with twenty-one NiDy3Fe3Ni6 cuboctahedra, edges with six equivalent FeDy3Ni9 cuboctahedra, faces with two equivalent FeDy3Ni9 cuboctahedra, and faces with twenty-one NiDy3Fe3Ni6 cuboctahedra. There are six shorter (2.43 Å) and three longer (2.85 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Dy, three equivalent Fe, and six equivalent Ni atoms to form distorted NiDy3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeDy3Ni9 cuboctahedra, corners with twelve equivalent NiDy4Fe2Ni6 cuboctahedra, edges with six equivalent NiDy3Fe3Ni6 cuboctahedra, faces with three equivalent FeDy3Ni9 cuboctahedra, and faces with twenty NiDy3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. In the second Ni site, Ni is bonded to four equivalent Dy, two equivalent Fe, and six Ni atoms to form NiDy4Fe2Ni6 cuboctahedra that share corners with four equivalent FeDy3Ni9 cuboctahedra, corners with twenty NiDy3Fe3Ni6 cuboctahedra, edges with ten equivalent NiDy4Fe2Ni6 cuboctahedra, faces with six equivalent FeDy3Ni9 cuboctahedra, and faces with sixteen NiDy3Fe3Ni6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Ni–Ni bond lengths.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1738658
• Report Number(s): mp-1225612
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Dy-Fe-Ni
DyFeNi4
crystal structure